2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide

C22H29ClN8O — CID 172827524

IUPAC2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
SMILESCC(C)n1cnc2c(Nc3cc(Cl)cc(CC(N)=O)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C22H29ClN8O/c1-12(2)31-11-26-19-20(27-15-8-13(9-18(25)32)7-14(23)10-15)29-22(30-21(19)31)28-17-6-4-3-5-16(17)24/h7-8,10-12,16-17H,3-6,9,24H2,1-2H3,(H2,25,32)(H2,27,28,29,30)
InChIKeyVBOCKHKUXWWTKO-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.51
Rot. Bonds7

About 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide

2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide (PubChem CID 172827524) has the molecular formula C22H29ClN8O and a molecular weight of 456.98 g/mol. Its IUPAC name is 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide.

Molecular Properties

Compound Name2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
PubChem CID172827524
Molecular FormulaC22H29ClN8O
Molecular Weight456.98 g/mol
Exact Mass456.22
IUPAC Name2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
SMILESCC(C)n1cnc2c(Nc3cc(Cl)cc(CC(N)=O)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C22H29ClN8O/c1-12(2)31-11-26-19-20(27-15-8-13(9-18(25)32)7-14(23)10-15)29-22(30-21(19)31)28-17-6-4-3-5-16(17)24/h7-8,10-12,16-17H,3-6,9,24H2,1-2H3,(H2,25,32)(H2,27,28,29,30)
InChIKeyVBOCKHKUXWWTKO-UHFFFAOYSA-N
XLogP3.51
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide?
The IUPAC name of 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide (CID 172827524) is 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide.
What is the SMILES notation for 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide?
The canonical SMILES for 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide is CC(C)n1cnc2c(Nc3cc(Cl)cc(CC(N)=O)c3)nc(NC3CCCCC3N)nc21.
What is the InChIKey of 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide?
The InChIKey is VBOCKHKUXWWTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8O/c1-12(2)31-11-26-19-20(27-15-8-13(9-18(25)32)7-14(23)10-15)29-22(30-21(19)31)28-17-6-4-3-5-16(17)24/h7-8,10-12,16-17H,3-6,9,24H2,1-2H3,(H2,25,32)(H2,27,28,29,30).
What are the key properties of 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide?
2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide has a molecular weight of 456.98 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(2-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide is sourced from PubChem (CID 172827524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).